3-(1H-indol-3-yl)-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide

C33H39N5O5 — CID 19074759

About 3-(1H-indol-3-yl)-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide

3-(1H-indol-3-yl)-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide (PubChem CID 19074759) has the molecular formula C33H39N5O5 and a molecular weight of 585.71 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide.

Molecular Properties

• Compound Name: 3-(1H-indol-3-yl)-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
• PubChem CID: 19074759
• Molecular Formula: C33H39N5O5
• Molecular Weight: 585.71 g/mol
• Exact Mass: 585.30
• IUPAC Name: 3-(1H-indol-3-yl)-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
• SMILES: COc1cc(CNC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)CN2CCN(c3ccccc3)CC2)cc(OC)c1OC
• InChI: InChI=1S/C33H39N5O5/c1-41-29-17-23(18-30(42-2)32(29)43-3)20-35-33(40)28(19-24-21-34-27-12-8-7-11-26(24)27)36-31(39)22-37-13-15-38(16-14-37)25-9-5-4-6-10-25/h4-12,17-18,21,28,34H,13-16,19-20,22H2,1-3H3,(H,35,40)(H,36,39)
• InChIKey: IASUJNLGXIYPBR-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 108.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.71
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-yl)-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide?

The IUPAC name of 3-(1H-indol-3-yl)-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide (CID 19074759) is 3-(1H-indol-3-yl)-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide.

What is the SMILES notation for 3-(1H-indol-3-yl)-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide?

The canonical SMILES for 3-(1H-indol-3-yl)-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide is COc1cc(CNC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)CN2CCN(c3ccccc3)CC2)cc(OC)c1OC.

What is the InChIKey of 3-(1H-indol-3-yl)-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide?

The InChIKey is IASUJNLGXIYPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O5/c1-41-29-17-23(18-30(42-2)32(29)43-3)20-35-33(40)28(19-24-21-34-27-12-8-7-11-26(24)27)36-31(39)22-37-13-15-38(16-14-37)25-9-5-4-6-10-25/h4-12,17-18,21,28,34H,13-16,19-20,22H2,1-3H3,(H,35,40)(H,36,39).

What are the key properties of 3-(1H-indol-3-yl)-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide?

3-(1H-indol-3-yl)-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide has a molecular weight of 585.71 g/mol, XLogP of 3.36, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1H-indol-3-yl)-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide is sourced from PubChem (CID 19074759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).